4-(4-ethoxyphenyl)-2-oxobutanoic acid

C12H14O4 — CID 82185773

IUPAC4-(4-ethoxyphenyl)-2-oxobutanoic acid
SMILESCCOc1ccc(CCC(=O)C(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-2-16-10-6-3-9(4-7-10)5-8-11(13)12(14)15/h3-4,6-7H,2,5,8H2,1H3,(H,14,15)
InChIKeyZENOIMDJPCPAMF-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.67
Rot. Bonds6

About 4-(4-ethoxyphenyl)-2-oxobutanoic acid

4-(4-ethoxyphenyl)-2-oxobutanoic acid (PubChem CID 82185773) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-2-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-2-oxobutanoic acid
PubChem CID82185773
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4-(4-ethoxyphenyl)-2-oxobutanoic acid
SMILESCCOc1ccc(CCC(=O)C(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-2-16-10-6-3-9(4-7-10)5-8-11(13)12(14)15/h3-4,6-7H,2,5,8H2,1H3,(H,14,15)
InChIKeyZENOIMDJPCPAMF-UHFFFAOYSA-N
XLogP1.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-(4-ethoxyphenyl)-2-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethoxyphenyl)hexan-3-one
CID 64505470
3-(4-ethoxyphenyl)propanamide;hydrochloride
CID 172679140
4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one
CID 59202399
3-(4-ethoxyphenyl)-N'-methylpropanehydrazide
CID 116846343
3-(4-ethoxyphenyl)-N',N'-dimethylpropanehydrazide
CID 116847579
ethyl 2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 19903100
2-[3-(4-ethoxyphenyl)propanoyl-propan-2-ylamino]acetic acid
CID 119198001
ethyl 4-[[4-(4-ethoxyphenyl)-2-oxobutanoyl]amino]butanoate
CID 59869364
4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid
CID 119179429
N-(2-amino-2-oxoethyl)-3-(4-ethoxyphenyl)-N-methylpropanamide
CID 56819418
4-(4-bromophenyl)-2-oxobutanoic acid
CID 82380544
N-[2-(4-ethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 174483925

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-2-oxobutanoic acid?
The IUPAC name of 4-(4-ethoxyphenyl)-2-oxobutanoic acid (CID 82185773) is 4-(4-ethoxyphenyl)-2-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethoxyphenyl)-2-oxobutanoic acid?
The canonical SMILES for 4-(4-ethoxyphenyl)-2-oxobutanoic acid is CCOc1ccc(CCC(=O)C(=O)O)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-2-oxobutanoic acid?
The InChIKey is ZENOIMDJPCPAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-16-10-6-3-9(4-7-10)5-8-11(13)12(14)15/h3-4,6-7H,2,5,8H2,1H3,(H,14,15).
What are the key properties of 4-(4-ethoxyphenyl)-2-oxobutanoic acid?
4-(4-ethoxyphenyl)-2-oxobutanoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-2-oxobutanoic acid is sourced from PubChem (CID 82185773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).